Sample directory: adf/HI_EFG/
Example shows a Hartree-Fock calculation with a non-relativistic, scalar relativistic ZORA, and a spin-orbit coupled ZORA Hamiltonian. In this case ADF also calculates the electric field gradient (EFG) at the H and I nuclei (keyword QTENS).
First the non-relativistic calculation. Note that in this case the all-electron basis sets are obtained from the $ADFRESOURCES/ZORA directory.
$ADFBIN/adf << eor Atoms H 0 0 0 I 0 0 1.609 End qtens xc hartreefock end integration 5 Basis Type ZORA/TZ2P Core None End End input eor
Next the scalar relativistic ZORA calculation. Note that in this case the all-electron basis sets are also obtained from the $ADFRESOURCES/ZORA directory, but this is default place where the key BASIS will search for basis sets in case of ZORA. ADF will also calculate the EFG including the small component density, also called SR ZORA-4.
$ADFBIN/adf << eor Atoms H 0 0 0 I 0 0 1.609 End qtens xc hartreefock end Relativistic Scalar ZORA integration 5 Basis Type TZ2P Core None End End input eor
Next the spin-orbit coupled relativistic ZORA calculation. Note that in this case the all-electron basis sets are also obtained from the $ADFRESOURCES/ZORA directory, but again this is default place where the key BASIS will search for basis sets in case of ZORA. If one calculates this molecule with symmetry nosym, ADF will also calculate the EFG including the small component density, also called ZORA-4.
$ADFBIN/adf << eor Atoms H 0 0 0 I 0 0 1.609 End qtens xc hartreefock end Relativistic Spinorbit ZORA symmetry nosym integration 5 Basis Type TZ2P Core None End End input eor
